3-amino-1-[2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]azepan-2-one

C25H31ClN6O4S — CID 42762577

IUPAC3-amino-1-[2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]azepan-2-one
SMILESCOc1cccc(C(=O)N2CCN(c3cc(Cl)nc(SCC(=O)N4CCCCC(N)C4=O)n3)CC2C)c1
InChIInChI=1S/C25H31ClN6O4S/c1-16-14-30(10-11-31(16)23(34)17-6-5-7-18(12-17)36-2)21-13-20(26)28-25(29-21)37-15-22(33)32-9-4-3-8-19(27)24(32)35/h5-7,12-13,16,19H,3-4,8-11,14-15,27H2,1-2H3
InChIKeyDUTXERJXZHPAKK-UHFFFAOYSA-N
MW547.08 g/mol
LogP2.45
Rot. Bonds6

About 3-amino-1-[2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]azepan-2-one

3-amino-1-[2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]azepan-2-one (PubChem CID 42762577) has the molecular formula C25H31ClN6O4S and a molecular weight of 547.08 g/mol. Its IUPAC name is 3-amino-1-[2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]azepan-2-one.

Molecular Properties

Compound Name3-amino-1-[2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]azepan-2-one
PubChem CID42762577
Molecular FormulaC25H31ClN6O4S
Molecular Weight547.08 g/mol
Exact Mass546.18
IUPAC Name3-amino-1-[2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]azepan-2-one
SMILESCOc1cccc(C(=O)N2CCN(c3cc(Cl)nc(SCC(=O)N4CCCCC(N)C4=O)n3)CC2C)c1
InChIInChI=1S/C25H31ClN6O4S/c1-16-14-30(10-11-31(16)23(34)17-6-5-7-18(12-17)36-2)21-13-20(26)28-25(29-21)37-15-22(33)32-9-4-3-8-19(27)24(32)35/h5-7,12-13,16,19H,3-4,8-11,14-15,27H2,1-2H3
InChIKeyDUTXERJXZHPAKK-UHFFFAOYSA-N
XLogP2.45
TPSA121.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.08
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
CID 3339329
2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 4292008
2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 3974107
2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 3921450
2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 5205102
2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide
CID 3971991
2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 4596360
1-(4-benzylpiperidin-1-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone
CID 3267684
2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
CID 3975757
2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 5099978
2-[4-chloro-6-[(3R)-4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid
CID 1067529
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone
CID 1067636

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]azepan-2-one?
The IUPAC name of 3-amino-1-[2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]azepan-2-one (CID 42762577) is 3-amino-1-[2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]azepan-2-one.
What is the SMILES notation for 3-amino-1-[2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]azepan-2-one?
The canonical SMILES for 3-amino-1-[2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]azepan-2-one is COc1cccc(C(=O)N2CCN(c3cc(Cl)nc(SCC(=O)N4CCCCC(N)C4=O)n3)CC2C)c1.
What is the InChIKey of 3-amino-1-[2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]azepan-2-one?
The InChIKey is DUTXERJXZHPAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O4S/c1-16-14-30(10-11-31(16)23(34)17-6-5-7-18(12-17)36-2)21-13-20(26)28-25(29-21)37-15-22(33)32-9-4-3-8-19(27)24(32)35/h5-7,12-13,16,19H,3-4,8-11,14-15,27H2,1-2H3.
What are the key properties of 3-amino-1-[2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]azepan-2-one?
3-amino-1-[2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]azepan-2-one has a molecular weight of 547.08 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]azepan-2-one is sourced from PubChem (CID 42762577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).